add_random_disturbance_to_starting_guess()=0 | SCF_general | protectedpure virtual |
add_to_DIIS_list()=0 | SCF_general | protectedpure virtual |
basisInfo | SCF_general | protected |
calculate_energy()=0 | SCF_general | protectedpure virtual |
CAM_params | SCF_general | protected |
check_params()=0 | SCF_general | protectedpure virtual |
clear_diis_list()=0 | SCF_general | protectedpure virtual |
clear_error_matrices()=0 | SCF_general | protectedpure virtual |
combine_old_fock_matrices(ergo_real stepLength)=0 | SCF_general | protectedpure virtual |
compute_dipole_moment()=0 | SCF_general | protectedpure virtual |
compute_gradient_fixeddens()=0 | SCF_general | protectedpure virtual |
create_eigenvectors_files() const =0 | SCF_general | protectedpure virtual |
create_gabedit_file() const =0 | SCF_general | protectedpure virtual |
create_mtx_files_D(int const scfIter)=0 | SCF_general | protectedpure virtual |
create_mtx_files_F(int const scfIter)=0 | SCF_general | protectedpure virtual |
curr_cycle_stats | SCF_general | protected |
curr_subspace_diff | SCF_general | protected |
DensFromFock | SCF_general | protected |
DIIS | SCF_general | protected |
disturb_dens_matrix(ergo_real subspaceError)=0 | SCF_general | protectedpure virtual |
disturb_dens_matrix_exact(ergo_real subspaceError)=0 | SCF_general | protectedpure virtual |
disturb_fock_matrix(ergo_real subspaceError)=0 | SCF_general | protectedpure virtual |
do_mulliken_pop_stuff()=0 | SCF_general | protectedpure virtual |
do_SCF_iterations() | SCF_general | |
do_spin_flip(int atomCount)=0 | SCF_general | protectedpure virtual |
electronicEntropyTerm | SCF_general | protected |
energy | SCF_general | protected |
energy_2el | SCF_general | protected |
energy_2el_core | SCF_general | protected |
energy_2el_valence | SCF_general | protected |
energy_of_valence | SCF_general | protected |
energy_reference | SCF_general | protected |
errorMeasure | SCF_general | protected |
extraCharges | SCF_general | protected |
get_2e_part_and_energy()=0 | SCF_general | protectedpure virtual |
get_energy(ergo_real &E, ergo_real &E_nuclear) | SCF_general | |
get_error_measure()=0 | SCF_general | protectedpure virtual |
get_FDSminusSDF()=0 | SCF_general | protectedpure virtual |
get_H_core_matrix(symmMatrix &H_core) | SCF_general | |
get_invCholFactor_matrix(triangMatrix &invCholFactor_) | SCF_general | |
get_new_density_matrix()=0 | SCF_general | protectedpure virtual |
get_overlap_matrix(symmMatrix &S) | SCF_general | |
get_starting_guess_density()=0 | SCF_general | protectedpure virtual |
GetEuclideanNormOfMatrix(const symmMatrix &A) | SCF_general | protected |
gridParams | SCF_general | protected |
guessDmatFileName | SCF_general | protected |
H_core_Matrix | SCF_general | protected |
initialize_homo_lumo_limits()=0 | SCF_general | protectedpure virtual |
initialize_matrices()=0 | SCF_general | protectedpure virtual |
integralInfo | SCF_general | protected |
invCholFactor | SCF_general | protected |
invCholFactor_euclnorm | SCF_general | protected |
J_K_params | SCF_general | protected |
matOpts | SCF_general | protected |
molecule | SCF_general | protected |
noOfElectrons | SCF_general | protected |
nuclearEnergy | SCF_general | protected |
output_density_images()=0 | SCF_general | protectedpure virtual |
output_expected_values_pos_operator()=0 | SCF_general | protectedpure virtual |
output_sparsity_S_F_D(SCF_statistics &stats)=0 | SCF_general | protectedpure virtual |
report_density_difference()=0 | SCF_general | protectedpure virtual |
report_final_results()=0 | SCF_general | protectedpure virtual |
S_symm | SCF_general | protected |
save_current_fock_as_fprev()=0 | SCF_general | protectedpure virtual |
save_density_as_prevdens()=0 | SCF_general | protectedpure virtual |
save_final_potential()=0 | SCF_general | protectedpure virtual |
save_full_matrices_for_matlab()=0 | SCF_general | protectedpure virtual |
SCF_general(const Molecule &molecule_, const Molecule &extraCharges_, const BasisInfoStruct &basisInfo_, const IntegralInfo &integralInfo_, const char *guessDmatFileName_, const JK::Params &J_K_params_, const Dft::GridParams &gridParams_, const SCF::Options &scfopts, const SCF::MatOptions &matOpts, ergo_real threshold_integrals_1el_input) | SCF_general | protected |
SCF_step | SCF_general | protected |
scfopts | SCF_general | protected |
threshold_integrals_1el | SCF_general | protected |
update_best_fock_so_far()=0 | SCF_general | protectedpure virtual |
update_subspace_diff()=0 | SCF_general | protectedpure virtual |
use_diis_to_get_new_fock_matrix()=0 | SCF_general | protectedpure virtual |
write_density_to_file()=0 | SCF_general | protectedpure virtual |
write_diag_dens_to_file()=0 | SCF_general | protectedpure virtual |
write_matrices_to_file()=0 | SCF_general | protectedpure virtual |
~SCF_general() | SCF_general | protectedvirtual |